N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 643106
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O4/c1-24-15-6-7-18-16(11-15)22-19(26-18)12-21-20(23)14-8-9-25-17-5-3-2-4-13(17)10-14/h2-7,11,14H,8-10,12H2,1H3,(H,21,23)
• InChIKey: NGAYBPZJZSQWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.705055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.370665
• LogD (pH = 7.4): 2.3706644
• Log P: 2.3706663
• Molar Refractivity: 95.0595 cm^3
• Polarizability: 38.135864 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.31
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 4